WebMO Job Summary
124514: Piperonaldehyde, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
8
H
6
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RM062X Energy
-534.060040968 Hartree
Dipole Moment
3.8641 Debye
Server
batch (126953)
CPU time
1751 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.8930181
0.09650069649
b
0.7578027
0.02527757720
c
0.6035807
0.02013328501
Partial Charges
Atom
Symbol
Charge
1
C
0.095991
2
O
-0.351369
3
C
0.284266
4
C
0.544873
5
C
-0.438525
6
C
-0.670891
7
C
0.513032
8
C
-0.177934
9
H
0.174587
10
C
0.052461
11
O
-0.380855
12
H
0.115527
13
H
0.136638
14
H
0.140657
15
O
-0.353885
16
H
0.155833
17
H
0.159595
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
105.9069
49.7251
2
O
200.6705
142.5718
3
C*
167.4242
118.2976
4
C*
171.9199
129.1421
5
C*
124.5192
169.6393
6
C*
148.4968
208.1341
7
C*
152.8768
193.5046
8
C*
123.3605
181.2616
9
H*
8.3113
6.3412
10
C*
210.8349
161.8817
11
O
-403.2893
1179.6006
12
H*
10.7359
3.4133
13
H*
8.1904
4.9690
14
H*
7.5165
5.2543
15
O
188.5786
138.4897
16
H*
5.9779
7.4867
17
H*
6.2718
5.9549
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
QED = W**5 (WHICH WAS WHAT WE WANTED)